(12S,15R,16E,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(12S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(12S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

C155H235F6N3O31 — CID 136636169

IUPAC(12S,15R,16E,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(12S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(12S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
SMILESCO[C@H]1C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)C(C)(C)C[C@@H]2CC[C@@H](C)C(F)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)C1F.CO[C@H]1C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)C(C)(C)C[C@@H]2CC[C@@H](C)C(F)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)C1F.CO[C@H]1C[C@@H]2CC[C@@H](C)C(F)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)C(F)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C\1C
InChIInChI=1S/2C52H79F2NO10.C51H77F2NO11/c2*1-31-17-13-12-14-18-36(6)51(8,9)30-39-22-20-37(7)52(54,65-39)48(59)49(60)55-24-16-15-19-40(55)50(61)64-43(33(3)27-38-21-23-41(56)44(28-38)62-10)29-42(57)32(2)26-34(4)45(53)47(63-11)46(58)35(5)25-31;1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(53,65-38)48(58)49(59)54-23-15-14-18-39(54)50(60)64-43(33(4)26-37-20-22-40(55)44(27-37)62-9)29-41(56)32(3)25-34(5)45(52)47(63-10)46(57)35(6)24-30/h2*12-14,17-18,26,31-33,35,37-41,43-45,47,56H,15-16,19-25,27-30H2,1-11H3;11-13,16-17,25,30,32-33,35-40,42-45,47,55H,14-15,18-24,26-29H2,1-10H3/b2*14-12+,17-13-,34-26+,36-18+;13-11+,16-12-,31-17+,34-25+/t31-,32-,33-,35-,37-,38+,39+,40?,41+,43+,44-,45?,47-,52?;31-,32-,33-,35-,37-,38+,39+,40?,41-,43+,44-,45?,47-,52?;30-,32-,33-,35-,36-,37+,38+,39?,40+,42+,43+,44-,45?,47-,51?/m111/s1
InChIKeyXNMSLPLPFNFUOX-QEVFPYQPSA-N
MW2750.56 g/mol
LogP26.43
Rot. Bonds16

About (12S,15R,16E,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(12S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(12S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

(12S,15R,16E,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(12S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(12S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 136636169) has the molecular formula C155H235F6N3O31 and a molecular weight of 2750.56 g/mol. Its IUPAC name is (12S,15R,16E,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(12S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(12S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

Molecular Properties

Compound Name(12S,15R,16E,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(12S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(12S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
PubChem CID136636169
Molecular FormulaC155H235F6N3O31
Molecular Weight2750.56 g/mol
Exact Mass2748.68
IUPAC Name(12S,15R,16E,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(12S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(12S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
SMILESCO[C@H]1C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)C(C)(C)C[C@@H]2CC[C@@H](C)C(F)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)C1F.CO[C@H]1C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)C(C)(C)C[C@@H]2CC[C@@H](C)C(F)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)C1F.CO[C@H]1C[C@@H]2CC[C@@H](C)C(F)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)C(F)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C\1C
InChIInChI=1S/2C52H79F2NO10.C51H77F2NO11/c2*1-31-17-13-12-14-18-36(6)51(8,9)30-39-22-20-37(7)52(54,65-39)48(59)49(60)55-24-16-15-19-40(55)50(61)64-43(33(3)27-38-21-23-41(56)44(28-38)62-10)29-42(57)32(2)26-34(4)45(53)47(63-11)46(58)35(5)25-31;1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(53,65-38)48(58)49(59)54-23-15-14-18-39(54)50(60)64-43(33(4)26-37-20-22-40(55)44(27-37)62-9)29-41(56)32(3)25-34(5)45(52)47(63-10)46(57)35(6)24-30/h2*12-14,17-18,26,31-33,35,37-41,43-45,47,56H,15-16,19-25,27-30H2,1-11H3;11-13,16-17,25,30,32-33,35-40,42-45,47,55H,14-15,18-24,26-29H2,1-10H3/b2*14-12+,17-13-,34-26+,36-18+;13-11+,16-12-,31-17+,34-25+/t31-,32-,33-,35-,37-,38+,39+,40?,41+,43+,44-,45?,47-,52?;31-,32-,33-,35-,37-,38+,39+,40?,41-,43+,44-,45?,47-,52?;30-,32-,33-,35-,36-,37+,38+,39?,40+,42+,43+,44-,45?,47-,51?/m111/s1
InChIKeyXNMSLPLPFNFUOX-QEVFPYQPSA-N
XLogP26.43
TPSA446.45 Ų
H-Bond Donors3
H-Bond Acceptors31
Rotatable Bonds16
Heavy Atoms195
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002750.56
LogP ≤ 526.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1031

Analyze (12S,15R,16E,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(12S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(12S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone with MolForge

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Related Compounds

(1S,12S,15R,16E,19S,21R,23S,24E,30S,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(12S,15R,16E,19S,21R,23S,24E,30S,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(1S,12S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 158801087
(9S,15R,16E,19S,21R,23S,24E,30S,32S,35R)-1,18-difluoro-12-[(2R)-1-[(3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 91512633
bis((16E,24E)-1-fluoro-18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone);bis((16E,24E,26E,28E)-1-fluoro-18-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone)
CID 159994835
(12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 161113867
(9S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 59111205
(1R,12S,15R,16E,19S,21R,23S,24E,30S,32S,35R)-18-fluoro-1-hydroxy-12-[(2R)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 91181898
(1R,9S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-18-fluoro-1-hydroxy-12-[(2R)-1-[(3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 59111229
(1S,9S,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 163709814
(1S,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-fluoro-18-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 59111233
(1R,9S,12S,15R,16Z,18R,19R,21R,23S,24Z,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-18,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 131874498
(16E,24E,26E,28E)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 5374464
(1R)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 129010340

Frequently Asked Questions

What is the IUPAC name of (12S,15R,16E,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(12S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(12S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?
The IUPAC name of (12S,15R,16E,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(12S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(12S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (CID 136636169) is (12S,15R,16E,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(12S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(12S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.
What is the SMILES notation for (12S,15R,16E,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(12S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(12S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?
The canonical SMILES for (12S,15R,16E,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(12S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(12S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is CO[C@H]1C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)C(C)(C)C[C@@H]2CC[C@@H](C)C(F)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)C1F.CO[C@H]1C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)C(C)(C)C[C@@H]2CC[C@@H](C)C(F)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)C1F.CO[C@H]1C[C@@H]2CC[C@@H](C)C(F)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)C(F)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C\1C.
What is the InChIKey of (12S,15R,16E,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(12S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(12S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?
The InChIKey is XNMSLPLPFNFUOX-QEVFPYQPSA-N. The full InChI is InChI=1S/2C52H79F2NO10.C51H77F2NO11/c2*1-31-17-13-12-14-18-36(6)51(8,9)30-39-22-20-37(7)52(54,65-39)48(59)49(60)55-24-16-15-19-40(55)50(61)64-43(33(3)27-38-21-23-41(56)44(28-38)62-10)29-42(57)32(2)26-34(4)45(53)47(63-11)46(58)35(5)25-31;1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(53,65-38)48(58)49(59)54-23-15-14-18-39(54)50(60)64-43(33(4)26-37-20-22-40(55)44(27-37)62-9)29-41(56)32(3)25-34(5)45(52)47(63-10)46(57)35(6)24-30/h2*12-14,17-18,26,31-33,35,37-41,43-45,47,56H,15-16,19-25,27-30H2,1-11H3;11-13,16-17,25,30,32-33,35-40,42-45,47,55H,14-15,18-24,26-29H2,1-10H3/b2*14-12+,17-13-,34-26+,36-18+;13-11+,16-12-,31-17+,34-25+/t31-,32-,33-,35-,37-,38+,39+,40?,41+,43+,44-,45?,47-,52?;31-,32-,33-,35-,37-,38+,39+,40?,41-,43+,44-,45?,47-,52?;30-,32-,33-,35-,36-,37+,38+,39?,40+,42+,43+,44-,45?,47-,51?/m111/s1.
What are the key properties of (12S,15R,16E,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(12S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(12S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?
(12S,15R,16E,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(12S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(12S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone has a molecular weight of 2750.56 g/mol, XLogP of 26.43, 16 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (12S,15R,16E,19S,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(12S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(12S,15R,16E,19S,21R,23S,24E,26E,28E,32S,35R)-1,18-difluoro-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,30,35-octamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 136636169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).